# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 24 03:19:16 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1S,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C)O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0E2  0E2  N-acetyl-L-valyl-O-benzyl-L-threonyl-N-[(1S,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-leucinamide  peptide  95  44  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0E2
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0E2  C     C  C     0   0.525  -7.5660  -0.3247   0.5015
 0E2  O     O  O     0  -0.503  -7.8455   0.8184   0.1677
 0E2  CH3   C  CH3   0  -0.779  -8.6238  -1.3905   0.6432
 0E2  N     N  NH1   0  -0.621  -6.3090  -0.7346   0.7556
 0E2  CA    C  CH1   0  -0.229  -5.1434   0.0948   0.6093
 0E2  C1    C  C     0   0.581  -4.1296  -0.6046  -0.2887
 0E2  O1    O  O     0  -0.478  -4.1131  -1.8150  -0.4391
 0E2  CB    C  CH1   0  -0.223  -4.4999   0.4597   1.9677
 0E2  CG1   C  CH3   0  -0.657  -5.4435   1.3356   2.7824
 0E2  CG2   C  CH3   0  -0.673  -4.0682  -0.7671   2.7632
 0E2  N1    N  NH1   0  -0.629  -3.2497   0.2206  -0.8870
 0E2  CA1   C  CH1   0  -0.240  -2.0606  -0.2920  -1.5059
 0E2  C2    C  C     0   0.589  -1.0607  -0.7461  -0.4332
 0E2  O2    O  O     0  -0.471  -1.1426  -0.3757   0.7237
 0E2  CB1   C  CH1   0   0.043  -1.4230   0.7566  -2.4200
 0E2  OG1   O  O2    0  -0.492  -1.0560   1.8277  -1.5828
 0E2  CG21  C  CH3   0  -0.684  -2.3515   1.1750  -3.5493
 0E2  N2    N  NH1   0  -0.625  -0.1093  -1.5725  -0.8984
 0E2  CA2   C  CH1   0  -0.251   0.9205  -2.1624  -0.0836
 0E2  C3    C  C     0   0.582   2.2951  -1.7084  -0.5711
 0E2  O3    O  O     0  -0.485   2.5270  -1.5606  -1.7605
 0E2  CB2   C  CH2   0  -0.412   0.8553  -3.6940  -0.1351
 0E2  CG    C  CH1   0  -0.233  -0.4689  -4.2952   0.3385
 0E2  CD1   C  CH3   0  -0.651  -0.4494  -5.8042   0.1123
 0E2  CD2   C  CH3   0  -0.666  -0.7578  -3.9772   1.8022
 0E2  C4    C  CH2   0  -0.178  -0.1276   2.7322  -2.1250
 0E2  C11   C  CR6   0   0.045   0.4743   3.5526  -1.0189
 0E2  C21   C  CR16  0  -0.299   0.7485   2.9930   0.2284
 0E2  C31   C  CR16  0  -0.236   1.3616   3.7508   1.2156
 0E2  C41   C  CR16  0  -0.263   1.7113   5.0733   0.9724
 0E2  C5    C  CR16  0  -0.245   1.4374   5.6373  -0.2652
 0E2  C6    C  CR16  0  -0.300   0.8176   4.8801  -1.2518
 0E2  CD21  C  CR5   0   0.571   4.6053   2.5095   1.2670
 0E2  CG3   C  CR15  0  -0.406   4.2292   1.2570   0.4906
 0E2  CD11  C  CH2   0  -0.466   4.4919   1.6490  -0.9635
 0E2  CAE   C  CH2   0  -0.271   4.3422   3.1713  -0.9664
 0E2  NAH   N  NR15  0  -0.621   4.7200   3.5168   0.3875
 0E2  CB3   C  CH2   0  -0.421   4.9742   0.0248   0.9790
 0E2  CA3   C  CH1   0  -0.134   4.6023  -1.2408   0.2093
 0E2  N3    N  NH1   0  -0.635   3.2012  -1.5488   0.4063
 0E2  C7    C  CH1   0   0.057   5.4725  -2.4472   0.6145
 0E2  O4    O  OH1   0  -0.659   6.8451  -2.1348   0.5005
 0E2  CMK   C  CH3   0  -0.695   5.1277  -3.7019  -0.1737
 0E2  H1    H  HCH3  0   0.264  -9.4519  -1.0071   1.2377
 0E2  H2    H  HCH3  0   0.268  -9.0186  -1.6353  -0.3437
 0E2  H3    H  HCH3  0   0.249  -8.2614  -2.3077   1.1033
 0E2  H     H  HNH1  0   0.398  -6.1567  -1.7072   0.9681
 0E2  HA    H  HCH1  0   0.285  -5.4577   1.0231   0.1264
 0E2  HB    H  HCH1  0   0.235  -3.6035   1.0449   1.7412
 0E2  HG11  H  HCH3  0   0.222  -6.3588   0.8013   3.0429
 0E2  HG12  H  HCH3  0   0.234  -4.9655   1.6401   3.7143
 0E2  HG13  H  HCH3  0   0.230  -5.7245   2.2384   2.2388
 0E2  HG21  H  HCH3  0   0.246  -3.3453  -1.3790   2.2239
 0E2  HG22  H  HCH3  0   0.234  -3.5974  -0.4572   3.6972
 0E2  HG23  H  HCH3  0   0.215  -4.9218  -1.3948   3.0287
 0E2  H4    H  HNH1  0   0.401  -3.2418   1.1906  -0.6092
 0E2  HA1   H  HCH1  0   0.295  -2.3264  -1.1515  -2.1266
 0E2  HB1   H  HCH1  0   0.232  -0.5233   0.3053  -2.8645
 0E2  HG24  H  HCH3  0   0.236  -3.2558   1.6552  -3.1751
 0E2  HG25  H  HCH3  0   0.247  -1.8541   1.8679  -4.2286
 0E2  HG26  H  HCH3  0   0.240  -2.6466   0.3026  -4.1334
 0E2  H5    H  HNH1  0   0.400  -0.1376  -1.8474  -1.8685
 0E2  HA2   H  HCH1  0   0.281   0.7616  -1.8202   0.9398
 0E2  HB2   H  HCH2  0   0.239   1.0528  -4.0162  -1.1631
 0E2  HB3   H  HCH2  0   0.236   1.6695  -4.0991   0.4758
 0E2  HG    H  HCH1  0   0.224  -1.2776  -3.8738  -0.2684
 0E2  HD11  H  HCH3  0   0.214   0.3342  -6.2781   0.7085
 0E2  HD12  H  HCH3  0   0.228  -1.4008  -6.2567   0.3966
 0E2  HD13  H  HCH3  0   0.225  -0.2638  -6.0503  -0.9348
 0E2  HD21  H  HCH3  0   0.214   0.0551  -4.3249   2.4450
 0E2  HD22  H  HCH3  0   0.235  -0.8922  -2.9095   1.9759
 0E2  HD23  H  HCH3  0   0.229  -1.6722  -4.4742   2.1299
 0E2  H2A   H  HCH2  0   0.221   0.6704   2.1844  -2.6473
 0E2  H3A   H  HCH2  0   0.227  -0.5914   3.3929  -2.8678
 0E2  H21   H  HCR6  0   0.260   0.4748   1.9664   0.4360
 0E2  H31   H  HCR6  0   0.255   1.5736   3.3055   2.1795
 0E2  H41   H  HCR6  0   0.254   2.1954   5.6576   1.7444
 0E2  H51   H  HCR6  0   0.255   1.7005   6.6681  -0.4641
 0E2  H6    H  HCR6  0   0.250   0.6000   5.3294  -2.2139
 0E2  HA3   H  HCH1  0   0.258   4.7423  -1.0685  -0.8617
 0E2  HMK1  H  HCH3  0   0.224   5.2420  -3.5384  -1.2484
 0E2  HMK2  H  HCH3  0   0.244   5.7867  -4.5210   0.1162
 0E2  HMK3  H  HCH3  0   0.233   4.1047  -4.0282   0.0078
 0E2  HB21  H  HCH2  0   0.236   4.7758  -0.1263   2.0451
 0E2  HG1   H  HCR5  0   0.274   3.1510   1.1183   0.6437
 0E2  HAH   H  HNR5  0   0.391   4.8029   4.4742   0.6921
 0E2  HAE1  H  HCH2  0   0.247   4.9936   3.6569  -1.6923
 0E2  HAE2  H  HCH2  0   0.248   3.3138   3.4770  -1.1734
 0E2  HD14  H  HCH2  0   0.241   5.5146   1.3802  -1.2414
 0E2  HD15  H  HCH2  0   0.253   3.8195   1.1642  -1.6691
 0E2  H7    H  HCH1  0   0.221   5.3060  -2.6419   1.6801
 0E2  HO    H  HOH1  0   0.444   7.0568  -2.0411  -0.4349
 0E2  HN3   H  HNH1  0   0.400   2.8914  -1.6694   1.3592
 0E2  HB11  H  HCH2  0   0.245   6.0486   0.1917   0.8822
 0E2  OAD   O  OC    0  -0.500   4.7685   2.5851   2.4750

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 0E2  C     O     double    1.231  0.020  1.231
 0E2  C     CH3   single    1.508  0.020  1.508
 0E2  CH3   H1    single    0.970  0.020  1.090
 0E2  CH3   H2    single    0.970  0.020  1.090
 0E2  CH3   H3    single    0.970  0.020  1.090
 0E2  N     CA    single    1.458  0.019  1.458
 0E2  N     H     single    0.860  0.020  0.860
 0E2  CA    C1    single    1.524  0.020  1.524
 0E2  CA    CB    single    1.521  0.033  1.521
 0E2  CA    HA    single    0.970  0.020  0.970
 0E2  C1    O1    double    1.220  0.020  1.220
 0E2  CB    CG1   single    1.524  0.020  1.524
 0E2  CB    CG2   single    1.525  0.020  1.525
 0E2  CB    HB    single    0.970  0.020  1.090
 0E2  CG1   HG11  single    0.970  0.020  1.090
 0E2  CG1   HG12  single    0.970  0.020  1.090
 0E2  CG1   HG13  single    0.970  0.020  1.090
 0E2  CG2   HG21  single    0.970  0.020  1.090
 0E2  CG2   HG22  single    0.970  0.020  1.090
 0E2  CG2   HG23  single    0.970  0.020  1.090
 0E2  N1    CA1   single    1.435  0.020  1.435
 0E2  N1    H4    single    0.890  0.020  1.040
 0E2  CA1   C2    single    1.535  0.020  1.535
 0E2  CA1   CB1   single    1.530  0.020  1.530
 0E2  CA1   HA1   single    0.970  0.020  1.090
 0E2  C2    O2    double    1.217  0.020  1.217
 0E2  CB1   OG1   single    1.408  0.020  1.408
 0E2  CB1   CG21  single    1.521  0.020  1.521
 0E2  CB1   HB1   single    0.970  0.020  1.090
 0E2  CG21  HG24  single    0.970  0.020  1.090
 0E2  CG21  HG25  single    0.970  0.020  1.090
 0E2  CG21  HG26  single    0.970  0.020  1.090
 0E2  N2    CA2   single    1.440  0.020  1.440
 0E2  N2    H5    single    0.860  0.020  1.020
 0E2  CA2   C3    single    1.528  0.020  1.528
 0E2  CA2   CB2   single    1.534  0.020  1.534
 0E2  CA2   HA2   single    0.970  0.020  1.090
 0E2  C3    O3    double    1.221  0.020  1.221
 0E2  CB2   CG    single    1.529  0.020  1.529
 0E2  CB2   HB2   single    0.970  0.020  1.090
 0E2  CB2   HB3   single    0.970  0.020  1.090
 0E2  CG    CD1   single    1.526  0.020  1.526
 0E2  CG    CD2   single    1.525  0.020  1.525
 0E2  CG    HG    single    0.970  0.020  1.090
 0E2  CD1   HD11  single    0.970  0.020  1.090
 0E2  CD1   HD12  single    0.970  0.020  1.090
 0E2  CD1   HD13  single    0.970  0.020  1.090
 0E2  CD2   HD21  single    0.970  0.020  1.090
 0E2  CD2   HD22  single    0.970  0.020  1.090
 0E2  CD2   HD23  single    0.970  0.020  1.090
 0E2  C4    C11   single    1.503  0.020  1.503
 0E2  C4    H2A   single    0.970  0.020  1.090
 0E2  C4    H3A   single    0.970  0.020  1.090
 0E2  C11   C21   aromatic  1.394  0.020  1.394
 0E2  C11   C6    aromatic  1.391  0.020  1.391
 0E2  C21   C31   aromatic  1.387  0.020  1.387
 0E2  C21   H21   single    0.930  0.020  1.080
 0E2  C31   C41   aromatic  1.389  0.020  1.389
 0E2  C31   H31   aromatic  0.930  0.020  1.080
 0E2  C41   C5    aromatic  1.387  0.020  1.387
 0E2  C41   H41   aromatic  0.930  0.020  1.080
 0E2  C5    C6    aromatic  1.390  0.020  1.390
 0E2  C5    H51   aromatic  0.930  0.020  1.080
 0E2  C6    H6    single    0.930  0.020  1.080
 0E2  OAD   CD21  aromatic  1.221  0.020  1.221
 0E2  CD21  CG3   single    1.521  0.020  1.521
 0E2  CD21  NAH   aromatic  1.342  0.020  1.342
 0E2  CG3   CB3   single    1.520  0.020  1.520
 0E2  CG3   HG1   single    0.970  0.020  1.090
 0E2  CG3   CD11  single    1.529  0.020  1.529
 0E2  CD11  CAE   single    1.530  0.020  1.530
 0E2  CD11  HD14  single    0.970  0.020  1.090
 0E2  CD11  HD15  single    0.970  0.020  1.090
 0E2  CAE   NAH   single    1.447  0.020  1.447
 0E2  CAE   HAE1  single    0.970  0.020  1.090
 0E2  CAE   HAE2  single    0.970  0.020  1.090
 0E2  NAH   HAH   single    0.860  0.020  1.020
 0E2  CB3   CA3   single    1.527  0.020  1.527
 0E2  CB3   HB11  single    0.970  0.020  1.090
 0E2  CB3   HB21  single    0.970  0.020  1.090
 0E2  CA3   N3    single    1.448  0.020  1.448
 0E2  CA3   HA3   single    0.970  0.020  1.090
 0E2  CA3   C7    single    1.542  0.020  1.542
 0E2  C7    O4    single    1.412  0.020  1.412
 0E2  C7    CMK   single    1.521  0.020  1.521
 0E2  C7    H7    single    0.970  0.020  1.090
 0E2  O4    HO    single    0.850  0.020  0.980
 0E2  CMK   HMK1  single    0.970  0.020  1.090
 0E2  CMK   HMK2  single    0.970  0.020  1.090
 0E2  CMK   HMK3  single    0.970  0.020  1.090
 0E2  C     N     single    1.346  0.020  1.346
 0E2  C1    N1    single    1.347  0.020  1.347
 0E2  C2    N2    single    1.343  0.020  1.343
 0E2  OG1   C4    single    1.405  0.020  1.405
 0E2  C3    N3    single    1.342  0.020  1.342
 0E2  HN3   N3    single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0E2  N     C     CH3   114.96  3.000
 0E2  N     C     O     123.32  3.000
 0E2  CH3   C     O     121.72  3.000
 0E2  H3    CH3   H2    108.29  3.000
 0E2  H3    CH3   H1    108.61  3.000
 0E2  H2    CH3   H1    107.32  3.000
 0E2  H3    CH3   C     113.68  3.000
 0E2  H2    CH3   C     109.12  3.000
 0E2  H1    CH3   C     109.62  3.000
 0E2  H     N     CA    114.00  3.000
 0E2  H     N     C     118.36  3.000
 0E2  CA    N     C     111.00  2.800
 0E2  HA    CA    CB    109.00  3.000
 0E2  HA    CA    C1    108.71  3.000
 0E2  CB    CA    C1    110.42  3.000
 0E2  HA    CA    N     110.00  3.000
 0E2  CB    CA    N     110.40  1.500
 0E2  C1    CA    N     109.53  3.000
 0E2  N1    C1    O1    122.99  3.000
 0E2  N1    C1    CA    114.53  3.000
 0E2  O1    C1    CA    122.48  3.000
 0E2  HB    CB    CG2   107.84  3.000
 0E2  HB    CB    CG1   108.10  3.000
 0E2  CG2   CB    CG1   111.03  3.000
 0E2  HB    CB    CA    106.58  3.000
 0E2  CG2   CB    CA    112.72  3.000
 0E2  CG1   CB    CA    110.34  3.000
 0E2  HG13  CG1   HG12  107.92  3.000
 0E2  HG13  CG1   HG11  107.95  3.000
 0E2  HG12  CG1   HG11  107.48  3.000
 0E2  HG13  CG1   CB    111.64  3.000
 0E2  HG12  CG1   CB    110.24  3.000
 0E2  HG11  CG1   CB    111.45  3.000
 0E2  HG23  CG2   HG22  107.01  3.000
 0E2  HG23  CG2   HG21  108.42  3.000
 0E2  HG22  CG2   HG21  107.27  3.000
 0E2  HG23  CG2   CB    111.59  3.000
 0E2  HG22  CG2   CB    109.90  3.000
 0E2  HG21  CG2   CB    112.42  3.000
 0E2  H4    N1    CA1   117.10  3.000
 0E2  H4    N1    C1    118.16  3.000
 0E2  CA1   N1    C1    120.94  3.000
 0E2  HA1   CA1   CB1   107.51  3.000
 0E2  HA1   CA1   C2    108.82  3.000
 0E2  CB1   CA1   C2    110.41  3.000
 0E2  HA1   CA1   N1    108.92  3.000
 0E2  CB1   CA1   N1    110.98  3.000
 0E2  C2    CA1   N1    110.12  3.000
 0E2  N2    C2    O2    124.33  3.000
 0E2  N2    C2    CA1   113.66  3.000
 0E2  O2    C2    CA1   122.02  3.000
 0E2  HB1   CB1   CG21  108.19  3.000
 0E2  HB1   CB1   OG1   109.81  3.000
 0E2  CG21  CB1   OG1   113.04  3.000
 0E2  HB1   CB1   CA1   107.51  3.000
 0E2  CG21  CB1   CA1   112.20  3.000
 0E2  OG1   CB1   CA1   105.94  3.000
 0E2  C4    OG1   CB1   115.62  3.000
 0E2  HG26  CG21  HG25  107.35  3.000
 0E2  HG26  CG21  HG24  108.17  3.000
 0E2  HG25  CG21  HG24  108.20  3.000
 0E2  HG26  CG21  CB1   110.05  3.000
 0E2  HG25  CG21  CB1   111.04  3.000
 0E2  HG24  CG21  CB1   111.88  3.000
 0E2  H5    N2    CA2   116.92  3.000
 0E2  H5    N2    C2    118.74  3.000
 0E2  CA2   N2    C2    124.24  3.000
 0E2  HA2   CA2   CB2   109.79  3.000
 0E2  HA2   CA2   C3    109.71  3.000
 0E2  CB2   CA2   C3    108.92  3.000
 0E2  HA2   CA2   N2    107.36  3.000
 0E2  CB2   CA2   N2    111.09  3.000
 0E2  C3    CA2   N2    109.96  3.000
 0E2  N3    C3    O3    124.53  3.000
 0E2  N3    C3    CA2   114.23  3.000
 0E2  O3    C3    CA2   121.19  3.000
 0E2  HB3   CB2   HB2   106.30  3.000
 0E2  HB3   CB2   CG    108.99  3.000
 0E2  HB2   CB2   CG    109.34  3.000
 0E2  HB3   CB2   CA2   108.60  3.000
 0E2  HB2   CB2   CA2   108.52  3.000
 0E2  CG    CB2   CA2   114.77  3.000
 0E2  HG    CG    CD2   108.16  3.000
 0E2  HG    CG    CD1   107.92  3.000
 0E2  CD2   CG    CD1   110.54  3.000
 0E2  HG    CG    CB2   108.44  3.000
 0E2  CD2   CG    CB2   112.29  3.000
 0E2  CD1   CG    CB2   109.37  3.000
 0E2  HD13  CD1   HD12  107.74  3.000
 0E2  HD13  CD1   HD11  107.69  3.000
 0E2  HD12  CD1   HD11  107.65  3.000
 0E2  HD13  CD1   CG    111.55  3.000
 0E2  HD12  CD1   CG    111.11  3.000
 0E2  HD11  CD1   CG    110.92  3.000
 0E2  HD23  CD2   HD22  107.15  3.000
 0E2  HD23  CD2   HD21  107.56  3.000
 0E2  HD22  CD2   HD21  108.03  3.000
 0E2  HD23  CD2   CG    110.61  3.000
 0E2  HD22  CD2   CG    112.36  3.000
 0E2  HD21  CD2   CG    110.92  3.000
 0E2  H3A   C4    H2A   106.57  3.000
 0E2  H3A   C4    C11   109.81  3.000
 0E2  H2A   C4    C11   109.31  3.000
 0E2  H3A   C4    OG1   111.70  3.000
 0E2  H2A   C4    OG1   110.00  3.000
 0E2  C11   C4    OG1   109.39  3.000
 0E2  C6    C11   C21   118.97  3.000
 0E2  C6    C11   C4    119.78  3.000
 0E2  C21   C11   C4    121.20  3.000
 0E2  H21   C21   C31   119.55  3.000
 0E2  H21   C21   C11   120.17  3.000
 0E2  C31   C21   C11   120.28  3.000
 0E2  H31   C31   C41   119.86  3.000
 0E2  H31   C31   C21   119.69  3.000
 0E2  C41   C31   C21   120.44  3.000
 0E2  H41   C41   C5    120.34  3.000
 0E2  H41   C41   C31   120.10  3.000
 0E2  C5    C41   C31   119.56  3.000
 0E2  H51   C5    C6    119.80  3.000
 0E2  H51   C5    C41   120.21  3.000
 0E2  C6    C5    C41   119.99  3.000
 0E2  H6    C6    C5    119.60  3.000
 0E2  H6    C6    C11   119.65  3.000
 0E2  C5    C6    C11   120.75  3.000
 0E2  NAH   CD21  CG3   107.74  3.000
 0E2  NAH   CD21  OAD   126.17  3.000
 0E2  CG3   CD21  OAD   126.09  3.000
 0E2  HG1   CG3   CB3   109.52  3.000
 0E2  HG1   CG3   CD11  109.50  3.000
 0E2  CB3   CG3   CD11  115.41  3.000
 0E2  CD11  CG3   CD21  103.41  3.000
 0E2  HG1   CG3   CD21  106.01  3.000
 0E2  CB3   CG3   CD21  112.47  3.000
 0E2  HD15  CD11  HD14  107.67  3.000
 0E2  HD15  CD11  CAE   112.43  3.000
 0E2  HD14  CD11  CAE   109.62  3.000
 0E2  HD15  CD11  CG3   113.34  3.000
 0E2  HD14  CD11  CG3   109.84  3.000
 0E2  CAE   CD11  CG3   103.90  3.000
 0E2  HAE2  CAE   HAE1  108.17  3.000
 0E2  HAE2  CAE   NAH   110.86  3.000
 0E2  HAE1  CAE   NAH   111.14  3.000
 0E2  HAE2  CAE   CD11  111.77  3.000
 0E2  HAE1  CAE   CD11  112.72  3.000
 0E2  NAH   CAE   CD11  102.14  3.000
 0E2  HAH   NAH   CAE   122.06  3.000
 0E2  HAH   NAH   CD21  121.45  3.000
 0E2  CAE   NAH   CD21  114.30  3.000
 0E2  HB21  CB3   HB11  106.61  3.000
 0E2  HB21  CB3   CA3   109.40  3.000
 0E2  HB11  CB3   CA3   108.76  3.000
 0E2  HB21  CB3   CG3   109.62  3.000
 0E2  HB11  CB3   CG3   109.26  3.000
 0E2  CA3   CB3   CG3   112.97  3.000
 0E2  HA3   CA3   C7    107.96  3.000
 0E2  C7    CA3   N3    110.11  3.000
 0E2  HA3   CA3   N3    106.89  3.000
 0E2  C7    CA3   CB3   112.24  3.000
 0E2  HA3   CA3   CB3   109.38  3.000
 0E2  N3    CA3   CB3   110.08  3.000
 0E2  HN3   N3    CA3   116.80  3.000
 0E2  HN3   N3    C3    117.79  3.000
 0E2  CA3   N3    C3    125.40  3.000
 0E2  H7    C7    CMK   108.83  3.000
 0E2  H7    C7    O4    105.39  3.000
 0E2  CMK   C7    O4    111.16  3.000
 0E2  H7    C7    CA3   107.99  3.000
 0E2  CMK   C7    CA3   112.41  3.000
 0E2  O4    C7    CA3   110.74  3.000
 0E2  HO    O4    C7    108.26  3.000
 0E2  HMK3  CMK   HMK2  107.35  3.000
 0E2  HMK3  CMK   HMK1  107.87  3.000
 0E2  HMK2  CMK   HMK1  108.10  3.000
 0E2  HMK3  CMK   C7    111.94  3.000
 0E2  HMK2  CMK   C7    110.17  3.000
 0E2  HMK1  CMK   C7    111.24  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 0E2  CONST_01  C41   C31  C21   C11      0.00   0.0  0
 0E2  CONST_02  C41   C5   C6    C11      0.00   0.0  0
 0E2  CONST_03  C5    C6   C11   C21      0.00   0.0  0
 0E2  CONST_04  C5    C41  C31   C21      0.00   0.0  0
 0E2  CONST_05  C6    C11  C21   C31      0.00   0.0  0
 0E2  CONST_06  C6    C5   C41   C31      0.00   0.0  0
 0E2  CONST_07  C31   C21  C11   C4     180.00   0.0  0
 0E2  CONST_08  C5    C6   C11   C4     180.00   0.0  0
 0E2  CONST_09  H31   C31  C21   C11    180.00   0.0  0
 0E2  CONST_10  H51   C5   C6    C11    180.00   0.0  0
 0E2  CONST_11  H41   C41  C31   C21    180.00   0.0  0
 0E2  CONST_12  H6    C6   C11   C21    180.00   0.0  0
 0E2  CONST_13  H21   C21  C31   C41    180.00   0.0  0
 0E2  CONST_14  CA    N    C     O        0.00   0.0  0
 0E2  CONST_15  CA    N    C     CH3    180.00   0.0  0
 0E2  CONST_16  CA1   N1   C1    CA     180.00   0.0  0
 0E2  CONST_17  CA1   N1   C1    O1       0.00   0.0  0
 0E2  CONST_18  CA2   N2   C2    CA1    180.00   0.0  0
 0E2  CONST_19  CA2   N2   C2    O2       0.00   0.0  0
 0E2  CONST_20  CA3   N3   C3    CA2    180.00   0.0  0
 0E2  CONST_21  CA3   N3   C3    O3       0.00   0.0  0
 0E2  CONST_22  H     N    C     O      180.00   0.0  0
 0E2  CONST_23  H4    N1   C1    CA       0.00   0.0  0
 0E2  CONST_24  H5    N2   C2    CA1      0.00   0.0  0
 0E2  CONST_25  HN3   N3   C3    CA2      0.00   0.0  0
 0E2  Var_01    CD11  CAE  NAH   CD21   -21.98  30.0  1
 0E2  Var_02    CAE   NAH  CD21  CG3      5.55  30.0  1
 0E2  Var_03    NAH   CAE  CD11  CG3     28.49  30.0  1
 0E2  Var_04    C21   C11  C4    OG1     36.85  30.0  2
 0E2  Var_05    C11   C4   OG1   CB1   -163.06  30.0  3
 0E2  Var_06    CD1   CG   CB2   CA2    174.65  30.0  3
 0E2  Var_07    H1    CH3  C     O      -48.57  30.0  3
 0E2  Var_08    HG11  CG1  CB    CA      64.05  30.0  3
 0E2  Var_09    HG21  CG2  CB    CA      59.07  30.0  3
 0E2  Var_10    HD11  CD1  CG    CB2     63.02  30.0  3
 0E2  Var_11    HD21  CD2  CG    CB2    -56.89  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0E2  chir_01  CA   N     C1   CB    positiv
 0E2  chir_02  CA1  N1    CB1  C2    negativ
 0E2  chir_03  CB1  OG1   CA1  CG21  negativ
 0E2  chir_04  CA2  N2    CB2  C3    negativ
 0E2  chir_05  CG3  CD21  CB3  CD11  positiv
 0E2  chir_06  CA3  N3    C7   CB3   positiv
 0E2  chir_07  C7   O4    CA3  CMK   negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0E2  plan-1  CD21  0.020
 0E2  plan-1  CG3   0.020
 0E2  plan-1  NAH   0.020
 0E2  plan-1  OAD   0.020
 0E2  plan-2  C4    0.020
 0E2  plan-2  C11   0.020
 0E2  plan-2  C21   0.020
 0E2  plan-2  C31   0.020
 0E2  plan-2  C41   0.020
 0E2  plan-2  C5    0.020
 0E2  plan-2  C6    0.020
 0E2  plan-2  H21   0.020
 0E2  plan-2  H31   0.020
 0E2  plan-2  H41   0.020
 0E2  plan-2  H51   0.020
 0E2  plan-2  H6    0.020
 0E2  plan-3  CA    0.020
 0E2  plan-3  C1    0.020
 0E2  plan-3  O1    0.020
 0E2  plan-3  N1    0.020
 0E2  plan-3  CA1   0.020
 0E2  plan-3  H4    0.020
 0E2  plan-4  CA1   0.020
 0E2  plan-4  C2    0.020
 0E2  plan-4  O2    0.020
 0E2  plan-4  N2    0.020
 0E2  plan-4  CA2   0.020
 0E2  plan-4  H5    0.020
 0E2  plan-5  CA2   0.020
 0E2  plan-5  C3    0.020
 0E2  plan-5  O3    0.020
 0E2  plan-5  CA3   0.020
 0E2  plan-5  N3    0.020
 0E2  plan-5  HN3   0.020
 0E2  plan-6  C     0.020
 0E2  plan-6  O     0.020
 0E2  plan-6  CH3   0.020
 0E2  plan-6  N     0.020
 0E2  plan-6  CA    0.020
 0E2  plan-6  H     0.020

